C15H13N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MKVP
FormulaC15H13N3OS
IUPAC InChI Key
PVAACOGNNVPEMG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15N3OS/c19-14-12-10-3-1-2-4-11(10)20-15(12)18-13(17-14)9-5-7-16-8-6-9/h5,7-8,12H,1-4,6H2,(H,17,19)
IUPAC Name
2-pyridin-4-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[3,2-e]pyrimidin-4-one
Common Name
Canonical SMILES (Daylight)
O=C1NC(=[N]=[C]2=C1C1=C(S2)CCCC1)C1=CC=[N]=[CH]=C1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249465
ChEMBL ID 1632049
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 5:04:13 (hh:mm:ss)

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